Dataset Information

Theoretical investigation on nearsightedness of finite model and molecular systems based on linear response function analysis.

ABSTRACT: We examined nearsightedness of electronic matter (NEM) of finite systems on the basis of linear response function (LRF). From the computational results of a square-well model system, the behavior of responses obviously depends on the number of electrons (N): as N increases, LRF, ??(r)/?v(r'), decays rapidly for the distance, |r-r'|. This exemplifies that the principle suggested by Kohn and Prodan holds even for finite systems: the cause of NEM is destructive interference among electron density amplitudes. In addition, we examined double-well model systems, which have low-lying degenerate levels. In this case, there are two types of LRF: the cases of the half-filled and of full-filled in low-lying degenerate levels. The response for the former is delocalized, while that of the later is localized. These behaviors of model systems are discussed in relation to the molecular systems' counterparts, H2, He22+, and He2 systems. We also see that NEM holds for the dissociated limit of H2, of which the mechanism is similar to that of the insulating state of solids as suggested by Kohn. We also examined LRF of alanine tripeptide system as well as butane and butadiene molecules, showing that NEM of the polypeptide system is caused by sp3 junctions at C? atoms that prevent propagation of amplitudes of LRF, which is critically different from that of NEM for finite and infinite homogeneous systems.

SUBMITTER: Mitsuta Y

PROVIDER: S-EPMC6271732 | biostudies-literature | 2014 Aug

REPOSITORIES: biostudies-literature

ACCESS DATA

Publications

Theoretical investigation on nearsightedness of finite model and molecular systems based on linear response function analysis.

Mitsuta Yuki Y Yamanaka Shusuke S Yamaguchi Kizashi K Okumura Mitsutaka M Nakamura Haruki H

Molecules (Basel, Switzerland) 20140829 9

We examined nearsightedness of electronic matter (NEM) of finite systems on the basis of linear response function (LRF). From the computational results of a square-well model system, the behavior of responses obviously depends on the number of electrons (N): as N increases, LRF, δρ(r)/δv(r'), decays rapidly for the distance, |r-r'|. This exemplifies that the principle suggested by Kohn and Prodan holds even for finite systems: the cause of NEM is destructive interference among electron density a ...[more]

PMID: 25178060

Similar Datasets

Project description:Hemianopic patients exhibit visual detection improvement in the blind field when audiovisual stimuli are given in spatiotemporally coincidence. Beyond this "online" multisensory improvement, there is evidence of long-lasting, "offline" effects induced by audiovisual training: patients show improved visual detection and orientation after they were trained to detect and saccade toward visual targets given in spatiotemporal proximity with auditory stimuli. These effects are ascribed to the Superior Colliculus (SC), which is spared in these patients and plays a pivotal role in audiovisual integration and oculomotor behavior. Recently, we developed a neural network model of audiovisual cortico-collicular loops, including interconnected areas representing the retina, striate and extrastriate visual cortices, auditory cortex, and SC. The network simulated unilateral V1 lesion with possible spared tissue and reproduced "online" effects. Here, we extend the previous network to shed light on circuits, plastic mechanisms, and synaptic reorganization that can mediate the training effects and functionally implement visual rehabilitation. The network is enriched by the oculomotor SC-brainstem route, and Hebbian mechanisms of synaptic plasticity, and is used to test different training paradigms (audiovisual/visual stimulation in eye-movements/fixed-eyes condition) on simulated patients. Results predict different training effects and associate them to synaptic changes in specific circuits. Thanks to the SC multisensory enhancement, the audiovisual training is able to effectively strengthen the retina-SC route, which in turn can foster reinforcement of the SC-brainstem route (this occurs only in eye-movements condition) and reinforcement of the SC-extrastriate route (this occurs in presence of survived V1 tissue, regardless of eye condition). The retina-SC-brainstem circuit may mediate compensatory effects: the model assumes that reinforcement of this circuit can translate visual stimuli into short-latency saccades, possibly moving the stimuli into visual detection regions. The retina-SC-extrastriate circuit is related to restitutive effects: visual stimuli can directly elicit visual detection with no need for eye movements. Model predictions and assumptions are critically discussed in view of existing behavioral and neurophysiological data, forecasting that other oculomotor compensatory mechanisms, beyond short-latency saccades, are likely involved, and stimulating future experimental and theoretical investigations.

Project description:Mass spectrometry-based secretomics approaches frequently utilize serum-free culture conditions to circumvent serum-induced interference and to increase analytical depth. However, this can negatively affect a wide range of cellular functions and cell viability. These effects become particularly apparent when investigating transcriptionally regulated secretion events and feedback-loops in response to perturbations that require 48 h or more to fully manifest. We present an "interval-based" secretomics workflow, which determines protein secretion rates in short serum-free time windows. Relative quantification using tandem mass tags enables precise monitoring of time-dependent changes. We applied this approach to determine temporal profiles of protein secretion in the hepatocyte model cell lines HepG2 and HepaRG after stimulation of the acute-phase response (APR) by the cytokines IL1b and IL6. While the popular hepatocarcinoma cell line HepG2 showed an incomplete APR, secretion patterns derived from differentiated HepaRG cells recapitulated the expected APR more comprehensively. For several APR response proteins, substantial secretion was only observed after 72 h, a time window at which cell fitness is substantially impaired under serum-free cell culture conditions. The interval-based secretomics approach enabled the first comprehensive analysis of time-dependent secretion of liver cell models in response to these proinflammatory cytokines. The extended time range facilitated the observation of distinct chronological phases and cytokine-dependent secretion phenotypes of the APR. IL1b directed the APR toward pathogen defense over three distinct phases-chemotaxis, effector, clearance-while IL6 directed the APR toward regeneration. Protein shedding on the cell surface was pronounced upon IL1b stimulation, and small molecule inhibition of ADAM and matrix metalloproteases identified induced as well as constitutive shedding events. Inhibition of ADAM proteases with TAPI-0 resulted in reduced shedding of the sorting receptor SORT1, and an attenuated cytokine response suggesting a direct link between cell surface shedding and cytokine secretion rates.

Dataset Information

Theoretical investigation on nearsightedness of finite model and molecular systems based on linear response function analysis.

Publications

Theoretical investigation on nearsightedness of finite model and molecular systems based on linear response function analysis.

Similar Datasets

OmicsDI is part of the ELIXIR infrastructure

Tweets